REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ap3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AHMGIQRPTS TTTDKKEIKA YLKQVDKIKD DEEPIKTVGK KIAELDEKKK DATA SEQUENCE KLTEDVNSKD TAVRGKAVKD LIKNADDRLK EFEKEEDAIK KSEQDFKKAX DATA SEQUENCE XXXDNIDNDV KRKEVKQLDD VLKEKYKLHS DYAKAYKKAV NSEKTLFKYL DATA SEQUENCE NQNDATQQGV NEKSKAIEQN YKKLKEVSDK YTKVLNKVQK EKQDVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.625 177.584 0.069 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 2 H N 1.380 120.449 119.070 -0.000 0.000 3.167 2 H HA 0.252 4.807 4.556 -0.000 0.000 0.306 2 H C 1.244 176.572 175.328 0.000 0.000 0.965 2 H CA 2.400 58.448 56.048 -0.000 0.000 1.408 2 H CB -0.204 29.558 29.762 -0.000 0.000 1.406 2 H HN 0.703 nan 8.280 nan 0.000 0.576 3 M N 3.413 122.755 119.600 -0.430 0.000 2.811 3 M HA -0.280 4.200 4.480 -0.000 0.000 0.183 3 M C 1.159 177.389 176.300 -0.116 0.000 0.618 3 M CA 1.179 56.307 55.300 -0.287 0.000 0.633 3 M CB -1.734 30.696 32.600 -0.283 0.000 2.305 3 M HN 1.025 nan 8.290 nan 0.000 0.472 4 G N 0.880 109.637 108.800 -0.070 0.000 2.225 4 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.267 4 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.267 4 G C 0.023 174.913 174.900 -0.015 0.000 1.024 4 G CA 0.383 45.465 45.100 -0.031 0.000 0.784 4 G HN 0.662 nan 8.290 nan 0.000 0.507 5 I N 0.103 120.670 120.570 -0.006 0.000 2.683 5 I HA 0.120 4.289 4.170 -0.000 0.000 0.286 5 I C 0.842 176.966 176.117 0.011 0.000 1.175 5 I CA 0.830 62.135 61.300 0.008 0.000 1.429 5 I CB 0.541 38.559 38.000 0.030 0.000 1.371 5 I HN 0.258 nan 8.210 nan 0.000 0.569 6 Q N 6.698 126.502 119.800 0.008 0.000 2.330 6 Q HA 0.589 4.928 4.340 -0.000 0.000 0.269 6 Q C -0.925 175.080 176.000 0.008 0.000 1.022 6 Q CA -0.970 54.838 55.803 0.007 0.000 0.796 6 Q CB 2.481 31.221 28.738 0.004 0.000 1.271 6 Q HN 0.434 nan 8.270 nan 0.000 0.450 7 R N 1.333 121.839 120.500 0.009 0.000 2.867 7 R HA 0.574 4.914 4.340 -0.000 0.000 0.268 7 R C -2.551 173.753 176.300 0.007 0.000 1.014 7 R CA -2.312 53.793 56.100 0.008 0.000 0.946 7 R CB 0.310 30.616 30.300 0.010 0.000 1.208 7 R HN 0.502 nan 8.270 nan 0.000 0.477 8 P HA 0.045 nan 4.420 nan 0.000 0.265 8 P C -0.176 177.127 177.300 0.005 0.000 1.193 8 P CA 0.146 63.249 63.100 0.005 0.000 0.765 8 P CB 0.354 32.057 31.700 0.005 0.000 0.823 9 T N -1.675 112.881 114.554 0.004 0.000 2.847 9 T HA 0.200 4.550 4.350 -0.000 0.000 0.279 9 T C 1.436 176.138 174.700 0.002 0.000 0.984 9 T CA -0.080 62.022 62.100 0.003 0.000 0.988 9 T CB 0.723 69.592 68.868 0.003 0.000 1.040 9 T HN 0.335 nan 8.240 nan 0.000 0.528 10 S N 0.545 116.245 115.700 0.001 0.000 2.400 10 S HA -0.173 4.297 4.470 -0.000 0.000 0.232 10 S C 1.910 176.510 174.600 -0.000 0.000 1.025 10 S CA 1.620 59.820 58.200 -0.000 0.000 0.993 10 S CB -1.593 61.606 63.200 -0.002 0.000 0.808 10 S HN 0.811 nan 8.310 nan 0.000 0.478 11 T N 2.019 116.573 114.554 0.000 0.000 2.777 11 T HA -0.058 4.291 4.350 -0.000 0.000 0.266 11 T C 1.997 176.699 174.700 0.002 0.000 1.040 11 T CA 1.860 63.960 62.100 0.000 0.000 1.141 11 T CB -0.920 67.948 68.868 0.001 0.000 0.868 11 T HN 0.569 nan 8.240 nan 0.000 0.444 12 T N 1.706 116.262 114.554 0.003 0.000 2.821 12 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 12 T C 2.267 176.970 174.700 0.006 0.000 1.046 12 T CA 1.473 63.576 62.100 0.005 0.000 1.139 12 T CB -0.541 68.330 68.868 0.005 0.000 0.871 12 T HN 0.384 nan 8.240 nan 0.000 0.454 13 T N 1.793 116.350 114.554 0.005 0.000 2.857 13 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 13 T C 1.681 176.385 174.700 0.006 0.000 1.048 13 T CA 1.028 63.132 62.100 0.005 0.000 1.139 13 T CB -0.378 68.492 68.868 0.004 0.000 0.874 13 T HN 0.297 nan 8.240 nan 0.000 0.455 14 D N 1.227 121.628 120.400 0.003 0.000 2.117 14 D HA -0.043 4.597 4.640 -0.000 0.000 0.197 14 D C 2.172 178.476 176.300 0.006 0.000 0.987 14 D CA 1.043 55.043 54.000 0.000 0.000 0.829 14 D CB -0.154 40.643 40.800 -0.005 0.000 0.961 14 D HN 0.343 nan 8.370 nan 0.000 0.460 15 K N 0.612 121.017 120.400 0.009 0.000 2.032 15 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 15 K C 2.059 178.672 176.600 0.022 0.000 1.048 15 K CA 1.139 57.435 56.287 0.015 0.000 0.927 15 K CB -0.068 32.439 32.500 0.012 0.000 0.712 15 K HN 0.025 nan 8.250 nan 0.000 0.441 16 K N 1.063 121.474 120.400 0.019 0.000 2.074 16 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 16 K C 2.067 178.686 176.600 0.032 0.000 1.048 16 K CA 1.849 58.149 56.287 0.022 0.000 0.926 16 K CB 0.032 32.542 32.500 0.016 0.000 0.713 16 K HN -0.015 nan 8.250 nan 0.000 0.444 17 E N 0.662 120.880 120.200 0.030 0.000 2.107 17 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 17 E C 1.795 178.438 176.600 0.071 0.000 0.982 17 E CA 1.070 57.495 56.400 0.040 0.000 0.809 17 E CB -0.031 29.681 29.700 0.020 0.000 0.756 17 E HN 0.378 nan 8.360 nan 0.000 0.459 18 I N 0.417 121.022 120.570 0.058 0.000 2.315 18 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 18 I C 2.189 178.385 176.117 0.133 0.000 1.117 18 I CA 0.996 62.351 61.300 0.091 0.000 1.404 18 I CB -0.166 37.862 38.000 0.047 0.000 1.071 18 I HN 0.032 nan 8.210 nan 0.000 0.419 19 K N 0.914 121.363 120.400 0.082 0.000 2.032 19 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 19 K C 2.272 178.912 176.600 0.067 0.000 1.048 19 K CA 1.683 58.009 56.287 0.066 0.000 0.927 19 K CB -0.315 32.210 32.500 0.040 0.000 0.712 19 K HN 0.326 nan 8.250 nan 0.000 0.441 20 A N 0.654 123.518 122.820 0.072 0.000 1.930 20 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 20 A C 2.051 179.682 177.584 0.077 0.000 1.175 20 A CA 1.209 53.282 52.037 0.060 0.000 0.627 20 A CB -0.669 18.364 19.000 0.056 0.000 0.815 20 A HN 0.440 nan 8.150 nan 0.000 0.443 21 Y N 0.515 120.822 120.300 0.011 0.000 2.133 21 Y HA -0.134 4.415 4.550 -0.001 0.000 0.287 21 Y C 1.900 177.817 175.900 0.028 0.000 1.134 21 Y CA 1.932 60.042 58.100 0.017 0.000 1.133 21 Y CB -0.362 38.109 38.460 0.017 0.000 0.987 21 Y HN 0.184 nan 8.280 nan 0.000 0.502 22 L N 0.288 121.546 121.223 0.059 0.000 2.191 22 L HA -0.197 4.142 4.340 -0.000 0.000 0.212 22 L C 2.422 179.240 176.870 -0.087 0.000 1.103 22 L CA 1.583 56.402 54.840 -0.035 0.000 0.769 22 L CB -0.452 41.660 42.059 0.089 0.000 0.908 22 L HN 0.171 nan 8.230 nan 0.000 0.438 23 K N 0.048 120.415 120.400 -0.053 0.000 2.062 23 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 23 K C 2.158 178.716 176.600 -0.071 0.000 1.051 23 K CA 1.120 57.380 56.287 -0.045 0.000 0.941 23 K CB 0.079 32.569 32.500 -0.016 0.000 0.719 23 K HN 0.241 nan 8.250 nan 0.000 0.440 24 Q N -0.463 119.272 119.800 -0.108 0.000 2.079 24 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 24 Q C 1.951 177.878 176.000 -0.121 0.000 0.974 24 Q CA 1.522 57.261 55.803 -0.107 0.000 0.840 24 Q CB 0.091 28.761 28.738 -0.114 0.000 0.898 24 Q HN 0.101 nan 8.270 nan 0.000 0.430 25 V N 1.175 120.955 119.914 -0.223 0.000 2.427 25 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 25 V C 1.387 177.437 176.094 -0.073 0.000 1.051 25 V CA 1.782 63.986 62.300 -0.161 0.000 1.048 25 V CB -0.337 31.320 31.823 -0.277 0.000 0.666 25 V HN 0.315 nan 8.190 nan 0.000 0.456 26 D N -0.369 119.988 120.400 -0.072 0.000 2.194 26 D HA -0.095 4.545 4.640 -0.000 0.000 0.204 26 D C 2.155 178.440 176.300 -0.025 0.000 0.964 26 D CA 0.807 54.784 54.000 -0.039 0.000 0.846 26 D CB -0.008 40.773 40.800 -0.032 0.000 0.962 26 D HN 0.304 nan 8.370 nan 0.000 0.490 27 K N 0.829 121.214 120.400 -0.026 0.000 2.057 27 K HA -0.026 4.293 4.320 -0.000 0.000 0.207 27 K C 2.005 178.603 176.600 -0.004 0.000 1.049 27 K CA 0.815 57.093 56.287 -0.015 0.000 0.931 27 K CB -0.342 32.148 32.500 -0.017 0.000 0.714 27 K HN 0.079 nan 8.250 nan 0.000 0.440 28 I N 0.599 121.171 120.570 0.004 0.000 2.226 28 I HA -0.278 3.891 4.170 -0.000 0.000 0.245 28 I C 2.462 178.595 176.117 0.027 0.000 1.100 28 I CA 1.310 62.627 61.300 0.029 0.000 1.374 28 I CB -0.217 37.827 38.000 0.074 0.000 1.057 28 I HN 0.224 nan 8.210 nan 0.000 0.413 29 K N 0.747 121.154 120.400 0.011 0.000 2.097 29 K HA -0.193 4.126 4.320 -0.000 0.000 0.205 29 K C 1.662 178.261 176.600 -0.002 0.000 1.050 29 K CA 1.569 57.857 56.287 0.001 0.000 0.938 29 K CB 0.022 32.512 32.500 -0.016 0.000 0.718 29 K HN 0.203 nan 8.250 nan 0.000 0.442 30 D N 1.383 121.780 120.400 -0.004 0.000 2.104 30 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 30 D C 1.280 177.579 176.300 -0.002 0.000 0.994 30 D CA 1.243 55.240 54.000 -0.005 0.000 0.830 30 D CB -0.377 40.420 40.800 -0.006 0.000 0.959 30 D HN 0.245 nan 8.370 nan 0.000 0.452 31 D N 0.476 120.875 120.400 -0.000 0.000 2.378 31 D HA -0.075 4.564 4.640 -0.000 0.000 0.222 31 D C 1.142 177.441 176.300 -0.003 0.000 0.980 31 D CA 0.389 54.388 54.000 -0.002 0.000 0.907 31 D CB -0.191 40.608 40.800 -0.001 0.000 0.899 31 D HN 0.421 nan 8.370 nan 0.000 0.527 32 E N 0.255 120.455 120.200 -0.000 0.000 2.489 32 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 32 E C 1.610 178.209 176.600 -0.002 0.000 1.057 32 E CA -0.173 56.225 56.400 -0.003 0.000 0.866 32 E CB 0.314 30.016 29.700 0.004 0.000 0.916 32 E HN 0.187 nan 8.360 nan 0.000 0.500 33 E N 1.539 121.739 120.200 -0.001 0.000 2.097 33 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 33 E C -0.839 175.764 176.600 0.004 0.000 1.000 33 E CA 1.271 57.672 56.400 0.002 0.000 0.804 33 E CB -0.763 28.937 29.700 0.001 0.000 0.740 33 E HN 0.212 nan 8.360 nan 0.000 0.454 34 P HA -0.140 nan 4.420 nan 0.000 0.218 34 P C 1.411 178.713 177.300 0.005 0.000 1.146 34 P CA 1.133 64.233 63.100 0.001 0.000 0.820 34 P CB -0.175 31.521 31.700 -0.007 0.000 0.778 35 I N -1.054 119.518 120.570 0.003 0.000 2.361 35 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 35 I C 2.164 178.304 176.117 0.037 0.000 1.133 35 I CA 1.270 62.579 61.300 0.016 0.000 1.413 35 I CB -0.465 37.544 38.000 0.015 0.000 1.073 35 I HN -0.074 nan 8.210 nan 0.000 0.424 36 K N 0.445 120.862 120.400 0.029 0.000 2.097 36 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 36 K C 2.121 178.741 176.600 0.033 0.000 1.049 36 K CA 1.523 57.829 56.287 0.031 0.000 0.933 36 K CB -0.726 31.786 32.500 0.021 0.000 0.717 36 K HN 0.302 nan 8.250 nan 0.000 0.442 37 T N 1.523 116.094 114.554 0.028 0.000 2.777 37 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 37 T C 2.128 176.852 174.700 0.040 0.000 1.040 37 T CA 1.116 63.234 62.100 0.029 0.000 1.141 37 T CB -0.225 68.656 68.868 0.021 0.000 0.868 37 T HN -0.101 nan 8.240 nan 0.000 0.444 38 V N 1.604 121.544 119.914 0.044 0.000 2.287 38 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 38 V C 2.889 179.033 176.094 0.083 0.000 1.053 38 V CA 2.090 64.429 62.300 0.065 0.000 1.027 38 V CB -1.429 30.431 31.823 0.062 0.000 0.646 38 V HN 0.603 nan 8.190 nan 0.000 0.447 39 G N -0.389 108.459 108.800 0.079 0.000 2.440 39 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 39 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 39 G C 1.660 176.598 174.900 0.064 0.000 1.154 39 G CA 1.029 46.175 45.100 0.077 0.000 0.767 39 G HN 0.496 nan 8.290 nan 0.000 0.552 40 K N 0.141 120.573 120.400 0.052 0.000 2.057 40 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 40 K C 2.593 179.223 176.600 0.050 0.000 1.049 40 K CA 0.981 57.295 56.287 0.045 0.000 0.931 40 K CB -0.064 32.457 32.500 0.035 0.000 0.714 40 K HN 0.076 nan 8.250 nan 0.000 0.440 41 K N 0.891 121.324 120.400 0.056 0.000 2.057 41 K HA -0.047 4.272 4.320 -0.000 0.000 0.206 41 K C 2.101 178.745 176.600 0.074 0.000 1.050 41 K CA 1.079 57.401 56.287 0.059 0.000 0.935 41 K CB -0.187 32.349 32.500 0.060 0.000 0.715 41 K HN 0.196 nan 8.250 nan 0.000 0.439 42 I N 1.025 121.649 120.570 0.091 0.000 2.315 42 I HA -0.234 3.935 4.170 -0.000 0.000 0.248 42 I C 2.419 178.591 176.117 0.093 0.000 1.117 42 I CA 0.904 62.271 61.300 0.111 0.000 1.404 42 I CB -0.337 37.742 38.000 0.132 0.000 1.071 42 I HN 0.037 nan 8.210 nan 0.000 0.419 43 A N 0.508 123.372 122.820 0.074 0.000 1.902 43 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 43 A C 2.231 179.846 177.584 0.051 0.000 1.181 43 A CA 1.448 53.521 52.037 0.061 0.000 0.623 43 A CB -0.410 18.620 19.000 0.049 0.000 0.818 43 A HN 0.347 nan 8.150 nan 0.000 0.443 44 E N 0.060 120.289 120.200 0.048 0.000 2.077 44 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 44 E C 2.038 178.663 176.600 0.041 0.000 0.989 44 E CA 1.091 57.514 56.400 0.039 0.000 0.800 44 E CB -0.447 29.274 29.700 0.035 0.000 0.746 44 E HN 0.681 nan 8.360 nan 0.000 0.452 45 L N 1.194 122.450 121.223 0.055 0.000 2.083 45 L HA -0.188 4.151 4.340 -0.000 0.000 0.209 45 L C 2.061 178.965 176.870 0.056 0.000 1.083 45 L CA 0.984 55.858 54.840 0.057 0.000 0.752 45 L CB -0.274 41.832 42.059 0.078 0.000 0.899 45 L HN -0.021 nan 8.230 nan 0.000 0.433 46 D N -0.352 120.088 120.400 0.067 0.000 2.144 46 D HA -0.155 4.484 4.640 -0.000 0.000 0.200 46 D C 2.200 178.522 176.300 0.037 0.000 0.978 46 D CA 0.904 54.941 54.000 0.062 0.000 0.833 46 D CB 0.009 40.850 40.800 0.069 0.000 0.961 46 D HN 0.237 nan 8.370 nan 0.000 0.470 47 E N 0.794 121.013 120.200 0.031 0.000 2.106 47 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 47 E C 1.990 178.596 176.600 0.011 0.000 0.984 47 E CA 0.594 57.006 56.400 0.019 0.000 0.806 47 E CB -0.058 29.652 29.700 0.018 0.000 0.750 47 E HN 0.344 nan 8.360 nan 0.000 0.458 48 K N 0.799 121.206 120.400 0.012 0.000 2.057 48 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 48 K C 2.208 178.801 176.600 -0.012 0.000 1.050 48 K CA 0.978 57.265 56.287 0.001 0.000 0.935 48 K CB -0.053 32.450 32.500 0.004 0.000 0.715 48 K HN -0.048 nan 8.250 nan 0.000 0.439 49 K N 1.722 122.120 120.400 -0.005 0.000 2.032 49 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 49 K C 1.782 178.369 176.600 -0.023 0.000 1.048 49 K CA 1.679 57.953 56.287 -0.021 0.000 0.927 49 K CB 0.070 32.581 32.500 0.018 0.000 0.712 49 K HN -0.008 nan 8.250 nan 0.000 0.441 50 K N 0.499 120.896 120.400 -0.004 0.000 2.147 50 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 50 K C 1.746 178.338 176.600 -0.013 0.000 1.049 50 K CA 1.348 57.633 56.287 -0.004 0.000 0.936 50 K CB 0.025 32.525 32.500 0.000 0.000 0.722 50 K HN 0.137 nan 8.250 nan 0.000 0.446 51 K N 0.715 121.106 120.400 -0.016 0.000 2.555 51 K HA -0.001 4.319 4.320 -0.000 0.000 0.193 51 K C 1.000 177.583 176.600 -0.029 0.000 1.032 51 K CA 0.441 56.718 56.287 -0.018 0.000 1.004 51 K CB 0.130 32.621 32.500 -0.014 0.000 0.804 51 K HN 0.148 nan 8.250 nan 0.000 0.496 52 L N -0.056 121.141 121.223 -0.044 0.000 2.700 52 L HA 0.048 4.388 4.340 -0.000 0.000 0.234 52 L C 1.548 178.387 176.870 -0.052 0.000 1.156 52 L CA 0.065 54.868 54.840 -0.061 0.000 0.946 52 L CB 0.164 42.161 42.059 -0.104 0.000 1.216 52 L HN 0.032 nan 8.230 nan 0.000 0.493 53 T N -0.511 114.025 114.554 -0.031 0.000 2.777 53 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 53 T C 1.748 176.441 174.700 -0.012 0.000 1.040 53 T CA 1.470 63.561 62.100 -0.015 0.000 1.141 53 T CB 0.112 68.978 68.868 -0.004 0.000 0.868 53 T HN 0.394 nan 8.240 nan 0.000 0.444 54 E N 0.650 120.841 120.200 -0.014 0.000 2.047 54 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 54 E C 1.631 178.221 176.600 -0.015 0.000 0.987 54 E CA 1.153 57.546 56.400 -0.011 0.000 0.799 54 E CB 0.016 29.709 29.700 -0.011 0.000 0.752 54 E HN 0.283 nan 8.360 nan 0.000 0.449 55 D N 0.135 120.521 120.400 -0.024 0.000 2.219 55 D HA -0.125 4.515 4.640 -0.000 0.000 0.205 55 D C 1.827 178.109 176.300 -0.030 0.000 0.970 55 D CA 0.399 54.382 54.000 -0.028 0.000 0.851 55 D CB -0.105 40.674 40.800 -0.036 0.000 0.943 55 D HN 0.073 nan 8.370 nan 0.000 0.488 56 V N 0.982 120.875 119.914 -0.034 0.000 2.720 56 V HA -0.158 3.962 4.120 -0.000 0.000 0.256 56 V C 0.682 176.770 176.094 -0.009 0.000 1.082 56 V CA 1.413 63.696 62.300 -0.030 0.000 1.101 56 V CB -0.188 31.617 31.823 -0.030 0.000 0.693 56 V HN 0.137 nan 8.190 nan 0.000 0.479 57 N N -0.256 118.441 118.700 -0.005 0.000 2.234 57 N HA 0.153 4.893 4.740 -0.000 0.000 0.227 57 N C 0.362 175.869 175.510 -0.005 0.000 1.151 57 N CA 0.223 53.273 53.050 -0.000 0.000 0.865 57 N CB 0.612 39.102 38.487 0.006 0.000 1.066 57 N HN 0.344 nan 8.380 nan 0.000 0.515 58 S N 0.592 116.286 115.700 -0.010 0.000 2.558 58 S HA 0.055 4.525 4.470 -0.000 0.000 0.288 58 S C 1.298 175.892 174.600 -0.010 0.000 1.318 58 S CA 0.075 58.269 58.200 -0.011 0.000 1.056 58 S CB 0.821 64.013 63.200 -0.014 0.000 0.853 58 S HN 0.162 nan 8.310 nan 0.000 0.505 59 K N 1.721 122.116 120.400 -0.008 0.000 2.366 59 K HA 0.016 4.336 4.320 -0.000 0.000 0.198 59 K C 0.168 176.763 176.600 -0.009 0.000 1.044 59 K CA 0.243 56.526 56.287 -0.008 0.000 0.973 59 K CB -0.002 32.494 32.500 -0.006 0.000 0.767 59 K HN 0.558 nan 8.250 nan 0.000 0.475 60 D N 1.791 122.185 120.400 -0.010 0.000 2.352 60 D HA -0.032 4.607 4.640 -0.000 0.000 0.245 60 D C 1.073 177.365 176.300 -0.013 0.000 1.224 60 D CA 0.128 54.122 54.000 -0.011 0.000 0.879 60 D CB 1.311 42.104 40.800 -0.011 0.000 1.057 60 D HN 0.169 nan 8.370 nan 0.000 0.491 61 T N 1.640 116.187 114.554 -0.013 0.000 2.803 61 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 61 T C 1.778 176.468 174.700 -0.017 0.000 1.052 61 T CA 1.197 63.288 62.100 -0.015 0.000 1.136 61 T CB -0.122 68.737 68.868 -0.015 0.000 0.864 61 T HN 0.321 nan 8.240 nan 0.000 0.467 62 A N 0.912 123.723 122.820 -0.015 0.000 1.897 62 A HA 0.161 4.481 4.320 -0.000 0.000 0.215 62 A C 2.640 180.213 177.584 -0.018 0.000 1.181 62 A CA 1.350 53.377 52.037 -0.015 0.000 0.620 62 A CB -0.916 18.076 19.000 -0.013 0.000 0.821 62 A HN 0.422 nan 8.150 nan 0.000 0.443 63 V N 0.073 119.976 119.914 -0.018 0.000 2.307 63 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 63 V C 2.644 178.722 176.094 -0.026 0.000 1.045 63 V CA 2.212 64.499 62.300 -0.021 0.000 1.024 63 V CB -0.784 31.028 31.823 -0.018 0.000 0.651 63 V HN 0.648 nan 8.190 nan 0.000 0.449 64 R N 0.247 120.733 120.500 -0.024 0.000 2.073 64 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 64 R C 2.354 178.635 176.300 -0.032 0.000 1.134 64 R CA 1.884 57.968 56.100 -0.027 0.000 0.952 64 R CB -0.785 29.502 30.300 -0.022 0.000 0.850 64 R HN 0.536 nan 8.270 nan 0.000 0.433 65 G N 0.913 109.697 108.800 -0.028 0.000 2.418 65 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 65 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 65 G C 1.410 176.291 174.900 -0.032 0.000 1.158 65 G CA 0.816 45.899 45.100 -0.028 0.000 0.771 65 G HN 0.343 nan 8.290 nan 0.000 0.545 66 K N 0.551 120.932 120.400 -0.031 0.000 2.057 66 K HA 0.041 4.360 4.320 -0.000 0.000 0.207 66 K C 2.770 179.339 176.600 -0.052 0.000 1.049 66 K CA 1.227 57.493 56.287 -0.035 0.000 0.931 66 K CB -0.292 32.190 32.500 -0.029 0.000 0.714 66 K HN 0.207 nan 8.250 nan 0.000 0.440 67 A N 0.616 123.399 122.820 -0.060 0.000 1.902 67 A HA -0.105 4.214 4.320 -0.000 0.000 0.217 67 A C 2.226 179.730 177.584 -0.132 0.000 1.181 67 A CA 1.584 53.567 52.037 -0.091 0.000 0.623 67 A CB -0.615 18.336 19.000 -0.081 0.000 0.818 67 A HN 0.173 nan 8.150 nan 0.000 0.443 68 V N 0.171 120.026 119.914 -0.099 0.000 2.295 68 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 68 V C 2.451 178.491 176.094 -0.090 0.000 1.049 68 V CA 2.418 64.657 62.300 -0.101 0.000 1.024 68 V CB -0.673 31.131 31.823 -0.032 0.000 0.648 68 V HN 0.561 nan 8.190 nan 0.000 0.447 69 K N -0.273 120.094 120.400 -0.055 0.000 2.097 69 K HA -0.176 4.143 4.320 -0.000 0.000 0.206 69 K C 1.860 178.429 176.600 -0.052 0.000 1.049 69 K CA 1.603 57.870 56.287 -0.034 0.000 0.933 69 K CB -0.275 32.212 32.500 -0.022 0.000 0.717 69 K HN 0.429 nan 8.250 nan 0.000 0.442 70 D N 0.975 121.328 120.400 -0.078 0.000 2.178 70 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 70 D C 1.836 178.056 176.300 -0.132 0.000 0.974 70 D CA 0.857 54.807 54.000 -0.084 0.000 0.841 70 D CB -0.062 40.690 40.800 -0.081 0.000 0.953 70 D HN 0.106 nan 8.370 nan 0.000 0.478 71 L N 0.257 121.327 121.223 -0.255 0.000 2.093 71 L HA -0.092 4.247 4.340 -0.000 0.000 0.208 71 L C 2.389 179.127 176.870 -0.219 0.000 1.085 71 L CA 0.592 55.139 54.840 -0.487 0.000 0.755 71 L CB -0.175 41.170 42.059 -1.191 0.000 0.904 71 L HN 0.022 nan 8.230 nan 0.000 0.435 72 I N -0.217 120.325 120.570 -0.048 0.000 2.202 72 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 72 I C 2.674 178.836 176.117 0.075 0.000 1.091 72 I CA 1.348 62.721 61.300 0.122 0.000 1.368 72 I CB -0.291 37.769 38.000 0.100 0.000 1.058 72 I HN 0.217 nan 8.210 nan 0.000 0.410 73 K N 1.108 121.522 120.400 0.024 0.000 2.063 73 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 73 K C 2.098 178.718 176.600 0.033 0.000 1.048 73 K CA 1.735 58.036 56.287 0.024 0.000 0.928 73 K CB -0.224 32.279 32.500 0.006 0.000 0.713 73 K HN 0.280 nan 8.250 nan 0.000 0.442 74 N N 0.431 119.142 118.700 0.017 0.000 2.166 74 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 74 N C 1.617 177.173 175.510 0.077 0.000 1.019 74 N CA 1.358 54.427 53.050 0.032 0.000 0.856 74 N CB -0.054 38.429 38.487 -0.006 0.000 0.993 74 N HN 0.300 nan 8.380 nan 0.000 0.426 75 A N 1.132 124.020 122.820 0.114 0.000 1.873 75 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 75 A C 1.874 179.505 177.584 0.079 0.000 1.186 75 A CA 1.596 53.708 52.037 0.124 0.000 0.616 75 A CB -0.545 18.568 19.000 0.188 0.000 0.823 75 A HN 0.307 nan 8.150 nan 0.000 0.442 76 D N 0.372 120.816 120.400 0.074 0.000 2.123 76 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 76 D C 1.288 177.630 176.300 0.071 0.000 0.992 76 D CA 1.544 55.580 54.000 0.061 0.000 0.833 76 D CB -0.405 40.426 40.800 0.051 0.000 0.954 76 D HN 0.390 nan 8.370 nan 0.000 0.455 77 D N 0.189 120.632 120.400 0.072 0.000 2.144 77 D HA -0.057 4.583 4.640 -0.000 0.000 0.200 77 D C 2.210 178.575 176.300 0.108 0.000 0.978 77 D CA 0.567 54.614 54.000 0.077 0.000 0.833 77 D CB -0.089 40.748 40.800 0.063 0.000 0.961 77 D HN 0.193 nan 8.370 nan 0.000 0.470 78 R N 0.036 120.609 120.500 0.122 0.000 2.075 78 R HA 0.021 4.361 4.340 -0.000 0.000 0.232 78 R C 2.530 178.972 176.300 0.236 0.000 1.126 78 R CA 0.546 56.754 56.100 0.179 0.000 0.963 78 R CB -0.323 30.084 30.300 0.179 0.000 0.858 78 R HN 0.194 nan 8.270 nan 0.000 0.435 79 L N 0.717 122.039 121.223 0.166 0.000 2.083 79 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 79 L C 2.496 179.497 176.870 0.218 0.000 1.083 79 L CA 1.168 56.125 54.840 0.195 0.000 0.752 79 L CB -0.341 41.771 42.059 0.088 0.000 0.899 79 L HN 0.050 nan 8.230 nan 0.000 0.433 80 K N 0.621 121.110 120.400 0.149 0.000 2.025 80 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 80 K C 1.996 178.674 176.600 0.129 0.000 1.049 80 K CA 1.549 57.906 56.287 0.116 0.000 0.933 80 K CB -0.170 32.379 32.500 0.081 0.000 0.714 80 K HN 0.053 nan 8.250 nan 0.000 0.438 81 E N -0.344 119.946 120.200 0.149 0.000 2.085 81 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 81 E C 1.736 178.445 176.600 0.183 0.000 0.994 81 E CA 1.230 57.716 56.400 0.143 0.000 0.801 81 E CB -0.528 29.257 29.700 0.142 0.000 0.743 81 E HN 0.355 nan 8.360 nan 0.000 0.453 82 F N 1.580 121.592 119.950 0.103 0.000 2.269 82 F HA -0.086 4.440 4.527 -0.001 0.000 0.301 82 F C 1.759 177.609 175.800 0.084 0.000 1.082 82 F CA 1.479 59.538 58.000 0.098 0.000 1.360 82 F CB -0.073 39.044 39.000 0.194 0.000 1.041 82 F HN 0.089 nan 8.300 nan 0.000 0.512 83 E N 0.170 120.402 120.200 0.054 0.000 2.130 83 E HA -0.282 4.067 4.350 -0.000 0.000 0.196 83 E C 2.066 178.598 176.600 -0.114 0.000 0.998 83 E CA 1.669 58.044 56.400 -0.043 0.000 0.806 83 E CB -0.194 29.521 29.700 0.025 0.000 0.738 83 E HN 0.479 nan 8.360 nan 0.000 0.459 84 K N 0.686 121.041 120.400 -0.074 0.000 2.097 84 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 84 K C 2.198 178.720 176.600 -0.131 0.000 1.049 84 K CA 1.345 57.589 56.287 -0.072 0.000 0.933 84 K CB -0.077 32.408 32.500 -0.025 0.000 0.717 84 K HN 0.147 nan 8.250 nan 0.000 0.442 85 E N 1.479 121.545 120.200 -0.224 0.000 2.047 85 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 85 E C 1.657 178.075 176.600 -0.304 0.000 0.987 85 E CA 1.207 57.446 56.400 -0.269 0.000 0.799 85 E CB 0.158 29.661 29.700 -0.328 0.000 0.752 85 E HN 0.286 nan 8.360 nan 0.000 0.449 86 E N 0.373 120.329 120.200 -0.407 0.000 2.058 86 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 86 E C 1.862 178.380 176.600 -0.136 0.000 0.997 86 E CA 1.367 57.635 56.400 -0.220 0.000 0.801 86 E CB -0.059 29.523 29.700 -0.196 0.000 0.746 86 E HN 0.331 nan 8.360 nan 0.000 0.450 87 D N 0.352 120.678 120.400 -0.124 0.000 2.144 87 D HA -0.113 4.526 4.640 -0.000 0.000 0.199 87 D C 1.826 178.074 176.300 -0.087 0.000 0.984 87 D CA 1.197 55.147 54.000 -0.082 0.000 0.834 87 D CB -0.214 40.549 40.800 -0.061 0.000 0.955 87 D HN 0.170 nan 8.370 nan 0.000 0.465 88 A N 0.891 123.649 122.820 -0.104 0.000 1.898 88 A HA -0.109 4.210 4.320 -0.000 0.000 0.216 88 A C 2.154 179.676 177.584 -0.103 0.000 1.181 88 A CA 0.697 52.681 52.037 -0.089 0.000 0.620 88 A CB -0.393 18.557 19.000 -0.083 0.000 0.819 88 A HN 0.105 nan 8.150 nan 0.000 0.442 89 I N 0.034 120.508 120.570 -0.160 0.000 2.315 89 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 89 I C 2.325 178.352 176.117 -0.151 0.000 1.117 89 I CA 1.742 62.941 61.300 -0.169 0.000 1.404 89 I CB -1.048 36.722 38.000 -0.384 0.000 1.071 89 I HN 0.456 nan 8.210 nan 0.000 0.419 90 K N 1.494 121.821 120.400 -0.122 0.000 2.063 90 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 90 K C 2.240 178.768 176.600 -0.120 0.000 1.048 90 K CA 1.680 57.901 56.287 -0.111 0.000 0.928 90 K CB -0.038 32.420 32.500 -0.069 0.000 0.713 90 K HN 0.124 nan 8.250 nan 0.000 0.442 91 K N 0.103 120.447 120.400 -0.093 0.000 2.057 91 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 91 K C 2.225 178.779 176.600 -0.077 0.000 1.050 91 K CA 1.680 57.925 56.287 -0.070 0.000 0.935 91 K CB -0.250 32.220 32.500 -0.049 0.000 0.715 91 K HN 0.117 nan 8.250 nan 0.000 0.439 92 S N 0.733 116.383 115.700 -0.084 0.000 2.359 92 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 92 S C 1.946 176.441 174.600 -0.175 0.000 1.035 92 S CA 1.695 59.867 58.200 -0.048 0.000 1.018 92 S CB -0.299 62.930 63.200 0.049 0.000 0.876 92 S HN 0.476 nan 8.310 nan 0.000 0.448 93 E N 0.064 119.959 120.200 -0.509 0.000 2.110 93 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 93 E C 2.297 178.787 176.600 -0.184 0.000 0.988 93 E CA 1.097 57.050 56.400 -0.746 0.000 0.804 93 E CB -0.179 29.003 29.700 -0.863 0.000 0.745 93 E HN 0.659 nan 8.360 nan 0.000 0.458 94 Q N 0.091 119.813 119.800 -0.130 0.000 2.124 94 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 94 Q C 1.660 177.645 176.000 -0.025 0.000 0.977 94 Q CA 1.534 57.303 55.803 -0.056 0.000 0.850 94 Q CB 0.055 28.761 28.738 -0.053 0.000 0.901 94 Q HN 0.276 nan 8.270 nan 0.000 0.429 95 D N -0.212 120.182 120.400 -0.010 0.000 2.183 95 D HA -0.107 4.533 4.640 -0.000 0.000 0.203 95 D C 1.429 177.757 176.300 0.046 0.000 0.969 95 D CA 0.496 54.502 54.000 0.011 0.000 0.842 95 D CB -0.212 40.598 40.800 0.017 0.000 0.957 95 D HN 0.189 nan 8.370 nan 0.000 0.484 96 F N 2.216 122.142 119.950 -0.041 0.000 2.075 96 F HA -0.174 4.353 4.527 -0.001 0.000 0.297 96 F C 1.874 177.695 175.800 0.036 0.000 1.113 96 F CA 1.409 59.426 58.000 0.028 0.000 1.218 96 F CB 0.027 39.099 39.000 0.120 0.000 0.984 96 F HN -0.227 nan 8.300 nan 0.000 0.472 97 K N 0.402 120.610 120.400 -0.320 0.000 2.360 97 K HA -0.172 4.148 4.320 -0.000 0.000 0.201 97 K C 1.698 178.124 176.600 -0.291 0.000 1.046 97 K CA 1.506 57.544 56.287 -0.415 0.000 0.940 97 K CB -0.196 32.235 32.500 -0.114 0.000 0.748 97 K HN 0.426 nan 8.250 nan 0.000 0.465 98 K N 0.228 120.513 120.400 -0.193 0.000 2.365 98 K HA 0.070 4.390 4.320 -0.000 0.000 0.197 98 K C 0.939 177.471 176.600 -0.113 0.000 1.042 98 K CA 0.172 56.389 56.287 -0.117 0.000 0.987 98 K CB 0.306 32.766 32.500 -0.067 0.000 0.779 98 K HN 0.054 nan 8.250 nan 0.000 0.484 105 N N -1.542 117.146 118.700 -0.020 0.000 2.961 105 N HA -0.117 4.623 4.740 -0.000 0.000 0.223 105 N C -0.129 175.371 175.510 -0.017 0.000 0.866 105 N CA 1.012 54.054 53.050 -0.014 0.000 1.030 105 N CB -0.982 37.502 38.487 -0.005 0.000 1.037 105 N HN 0.584 nan 8.380 nan 0.000 0.608 106 I N 1.942 122.495 120.570 -0.029 0.000 2.379 106 I HA 0.039 4.209 4.170 -0.000 0.000 0.290 106 I C 1.620 177.722 176.117 -0.025 0.000 1.063 106 I CA 0.197 61.479 61.300 -0.031 0.000 1.351 106 I CB 1.075 39.044 38.000 -0.051 0.000 1.410 106 I HN 0.119 nan 8.210 nan 0.000 0.505 107 D N 5.364 125.753 120.400 -0.017 0.000 2.123 107 D HA -0.142 4.497 4.640 -0.000 0.000 0.200 107 D C 0.798 177.089 176.300 -0.015 0.000 0.976 107 D CA 0.708 54.700 54.000 -0.014 0.000 0.831 107 D CB 0.325 41.119 40.800 -0.009 0.000 0.974 107 D HN 0.485 nan 8.370 nan 0.000 0.469 108 N N 1.681 120.371 118.700 -0.016 0.000 2.438 108 N HA -0.070 4.669 4.740 -0.000 0.000 0.267 108 N C 0.272 175.771 175.510 -0.019 0.000 1.222 108 N CA 0.140 53.181 53.050 -0.015 0.000 0.930 108 N CB 0.955 39.433 38.487 -0.014 0.000 1.083 108 N HN 0.048 nan 8.380 nan 0.000 0.476 109 D N 3.353 123.743 120.400 -0.016 0.000 2.178 109 D HA -0.106 4.534 4.640 -0.000 0.000 0.202 109 D C 1.655 177.944 176.300 -0.018 0.000 0.974 109 D CA 0.893 54.883 54.000 -0.017 0.000 0.841 109 D CB 0.426 41.219 40.800 -0.013 0.000 0.953 109 D HN 0.342 nan 8.370 nan 0.000 0.478 110 V N 1.477 121.382 119.914 -0.016 0.000 2.307 110 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 110 V C 2.392 178.473 176.094 -0.021 0.000 1.045 110 V CA 1.312 63.603 62.300 -0.015 0.000 1.024 110 V CB -0.213 31.603 31.823 -0.011 0.000 0.651 110 V HN 0.071 nan 8.190 nan 0.000 0.449 111 K N 0.049 120.434 120.400 -0.024 0.000 2.155 111 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 111 K C 2.213 178.783 176.600 -0.050 0.000 1.052 111 K CA 1.028 57.295 56.287 -0.032 0.000 0.948 111 K CB -0.377 32.106 32.500 -0.028 0.000 0.728 111 K HN 0.337 nan 8.250 nan 0.000 0.448 112 R N 1.550 122.020 120.500 -0.049 0.000 2.096 112 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 112 R C 1.987 178.250 176.300 -0.062 0.000 1.127 112 R CA 1.345 57.406 56.100 -0.064 0.000 0.968 112 R CB 0.134 30.404 30.300 -0.050 0.000 0.861 112 R HN 0.056 nan 8.270 nan 0.000 0.440 113 K N 0.191 120.566 120.400 -0.041 0.000 2.097 113 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 113 K C 1.876 178.457 176.600 -0.033 0.000 1.050 113 K CA 1.433 57.701 56.287 -0.031 0.000 0.938 113 K CB 0.018 32.507 32.500 -0.019 0.000 0.718 113 K HN 0.368 nan 8.250 nan 0.000 0.442 114 E N 0.558 120.736 120.200 -0.037 0.000 2.110 114 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 114 E C 2.032 178.602 176.600 -0.051 0.000 0.988 114 E CA 1.028 57.408 56.400 -0.032 0.000 0.804 114 E CB -0.004 29.680 29.700 -0.027 0.000 0.745 114 E HN 0.026 nan 8.360 nan 0.000 0.458 115 V N 1.604 121.455 119.914 -0.104 0.000 2.307 115 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 115 V C 2.107 178.121 176.094 -0.133 0.000 1.045 115 V CA 1.688 63.864 62.300 -0.208 0.000 1.024 115 V CB -0.353 31.257 31.823 -0.355 0.000 0.651 115 V HN 0.185 nan 8.190 nan 0.000 0.449 116 K N -0.180 120.173 120.400 -0.079 0.000 2.152 116 K HA -0.275 4.045 4.320 -0.000 0.000 0.206 116 K C 2.242 178.854 176.600 0.022 0.000 1.048 116 K CA 1.737 58.013 56.287 -0.019 0.000 0.933 116 K CB -0.165 32.327 32.500 -0.014 0.000 0.721 116 K HN 0.388 nan 8.250 nan 0.000 0.447 117 Q N 1.386 121.191 119.800 0.008 0.000 2.079 117 Q HA -0.129 4.210 4.340 -0.000 0.000 0.200 117 Q C 1.940 177.965 176.000 0.040 0.000 0.974 117 Q CA 1.121 56.937 55.803 0.021 0.000 0.840 117 Q CB -0.258 28.484 28.738 0.007 0.000 0.898 117 Q HN 0.214 nan 8.270 nan 0.000 0.430 118 L N 0.702 121.955 121.223 0.050 0.000 2.042 118 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 118 L C 1.472 178.438 176.870 0.160 0.000 1.076 118 L CA 2.212 57.111 54.840 0.099 0.000 0.749 118 L CB -0.896 41.253 42.059 0.151 0.000 0.893 118 L HN 0.207 nan 8.230 nan 0.000 0.432 119 D N -0.207 120.325 120.400 0.219 0.000 2.149 119 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 119 D C 1.767 178.220 176.300 0.254 0.000 0.990 119 D CA 1.393 55.607 54.000 0.356 0.000 0.839 119 D CB -0.128 40.863 40.800 0.318 0.000 0.948 119 D HN 0.450 nan 8.370 nan 0.000 0.460 120 D N -0.311 120.174 120.400 0.142 0.000 2.144 120 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 120 D C 2.233 178.554 176.300 0.034 0.000 0.978 120 D CA 0.321 54.377 54.000 0.094 0.000 0.833 120 D CB -0.033 40.806 40.800 0.064 0.000 0.961 120 D HN 0.102 nan 8.370 nan 0.000 0.470 121 V N 0.934 120.853 119.914 0.008 0.000 2.453 121 V HA -0.150 3.969 4.120 -0.000 0.000 0.247 121 V C 2.583 178.595 176.094 -0.137 0.000 1.048 121 V CA 0.866 63.138 62.300 -0.048 0.000 1.049 121 V CB -0.347 31.452 31.823 -0.041 0.000 0.672 121 V HN 0.154 nan 8.190 nan 0.000 0.457 122 L N -0.433 120.687 121.223 -0.172 0.000 2.046 122 L HA -0.190 4.149 4.340 -0.000 0.000 0.208 122 L C 2.564 179.085 176.870 -0.581 0.000 1.077 122 L CA 1.672 56.240 54.840 -0.454 0.000 0.747 122 L CB -0.551 41.229 42.059 -0.466 0.000 0.896 122 L HN 0.250 nan 8.230 nan 0.000 0.432 123 K N -0.315 119.923 120.400 -0.270 0.000 2.063 123 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 123 K C 2.105 178.692 176.600 -0.022 0.000 1.048 123 K CA 1.554 57.816 56.287 -0.042 0.000 0.928 123 K CB -0.109 32.467 32.500 0.127 0.000 0.713 123 K HN 0.055 nan 8.250 nan 0.000 0.442 124 E N 1.394 121.565 120.200 -0.048 0.000 2.150 124 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 124 E C 1.730 178.316 176.600 -0.023 0.000 0.985 124 E CA 1.372 57.765 56.400 -0.013 0.000 0.814 124 E CB 0.021 29.713 29.700 -0.014 0.000 0.752 124 E HN 0.179 nan 8.360 nan 0.000 0.466 125 K N -0.784 119.521 120.400 -0.159 0.000 2.009 125 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 125 K C 1.887 178.490 176.600 0.004 0.000 1.049 125 K CA 1.650 57.841 56.287 -0.160 0.000 0.929 125 K CB -0.370 31.850 32.500 -0.467 0.000 0.714 125 K HN 0.164 nan 8.250 nan 0.000 0.440 126 Y N 1.193 121.515 120.300 0.037 0.000 2.224 126 Y HA -0.146 4.404 4.550 -0.000 0.000 0.289 126 Y C 2.447 178.406 175.900 0.099 0.000 1.146 126 Y CA 1.419 59.550 58.100 0.052 0.000 1.182 126 Y CB -0.443 37.993 38.460 -0.039 0.000 0.983 126 Y HN 0.143 nan 8.280 nan 0.000 0.524 127 K N 0.438 120.965 120.400 0.211 0.000 2.057 127 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 127 K C 1.917 178.605 176.600 0.145 0.000 1.050 127 K CA 1.156 57.536 56.287 0.154 0.000 0.935 127 K CB -0.373 32.193 32.500 0.111 0.000 0.715 127 K HN 0.298 nan 8.250 nan 0.000 0.439 128 L N 0.221 121.544 121.223 0.167 0.000 2.201 128 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 128 L C 2.715 179.640 176.870 0.092 0.000 1.105 128 L CA 0.890 55.835 54.840 0.174 0.000 0.775 128 L CB -0.521 41.695 42.059 0.262 0.000 0.913 128 L HN 0.428 nan 8.230 nan 0.000 0.440 129 H N -0.856 118.213 119.070 -0.003 0.000 2.353 129 H HA -0.174 4.381 4.556 -0.000 0.000 0.300 129 H C 2.439 177.774 175.328 0.012 0.000 1.090 129 H CA 1.749 57.666 56.048 -0.219 0.000 1.327 129 H CB 0.330 30.013 29.762 -0.132 0.000 1.383 129 H HN 0.241 nan 8.280 nan 0.000 0.508 130 S N -0.003 115.774 115.700 0.128 0.000 2.370 130 S HA -0.151 4.318 4.470 -0.000 0.000 0.226 130 S C 1.651 176.261 174.600 0.016 0.000 1.033 130 S CA 1.746 59.999 58.200 0.088 0.000 1.011 130 S CB -0.158 63.105 63.200 0.104 0.000 0.852 130 S HN 0.471 nan 8.310 nan 0.000 0.457 131 D N -0.286 120.128 120.400 0.023 0.000 2.097 131 D HA -0.100 4.539 4.640 -0.000 0.000 0.195 131 D C 1.630 177.921 176.300 -0.015 0.000 0.989 131 D CA 1.386 55.394 54.000 0.013 0.000 0.827 131 D CB -0.667 40.159 40.800 0.043 0.000 0.966 131 D HN 0.634 nan 8.370 nan 0.000 0.456 132 Y N 1.693 121.883 120.300 -0.183 0.000 2.128 132 Y HA -0.200 4.350 4.550 0.000 0.000 0.284 132 Y C 2.246 178.048 175.900 -0.164 0.000 1.154 132 Y CA 1.872 59.834 58.100 -0.230 0.000 1.149 132 Y CB -0.519 37.675 38.460 -0.443 0.000 0.976 132 Y HN -0.051 nan 8.280 nan 0.000 0.505 133 A N 0.530 123.154 122.820 -0.326 0.000 1.908 133 A HA -0.244 4.075 4.320 -0.000 0.000 0.218 133 A C 2.341 179.888 177.584 -0.062 0.000 1.181 133 A CA 2.047 54.047 52.037 -0.062 0.000 0.627 133 A CB -0.862 18.223 19.000 0.142 0.000 0.818 133 A HN 0.555 nan 8.150 nan 0.000 0.445 134 K N -0.452 119.906 120.400 -0.070 0.000 2.063 134 K HA -0.119 4.200 4.320 -0.000 0.000 0.208 134 K C 2.145 178.657 176.600 -0.147 0.000 1.048 134 K CA 1.310 57.553 56.287 -0.073 0.000 0.928 134 K CB -0.318 32.154 32.500 -0.047 0.000 0.713 134 K HN 0.391 nan 8.250 nan 0.000 0.442 135 A N 0.065 122.777 122.820 -0.180 0.000 1.930 135 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 135 A C 2.033 179.427 177.584 -0.317 0.000 1.175 135 A CA 1.275 53.187 52.037 -0.210 0.000 0.627 135 A CB -0.786 18.128 19.000 -0.143 0.000 0.815 135 A HN 0.564 nan 8.150 nan 0.000 0.443 136 Y N 0.868 120.832 120.300 -0.560 0.000 2.133 136 Y HA -0.161 4.389 4.550 -0.000 0.000 0.287 136 Y C 2.215 177.804 175.900 -0.518 0.000 1.134 136 Y CA 2.182 59.882 58.100 -0.667 0.000 1.133 136 Y CB -0.278 37.502 38.460 -1.133 0.000 0.987 136 Y HN 0.245 nan 8.280 nan 0.000 0.502 137 K N 0.258 120.370 120.400 -0.481 0.000 2.103 137 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 137 K C 2.239 178.625 176.600 -0.357 0.000 1.048 137 K CA 1.741 57.799 56.287 -0.382 0.000 0.930 137 K CB -0.213 32.215 32.500 -0.119 0.000 0.716 137 K HN 0.268 nan 8.250 nan 0.000 0.444 138 K N 0.907 121.121 120.400 -0.311 0.000 2.057 138 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 138 K C 2.156 178.542 176.600 -0.356 0.000 1.049 138 K CA 1.283 57.408 56.287 -0.271 0.000 0.931 138 K CB -0.097 32.271 32.500 -0.221 0.000 0.714 138 K HN 0.128 nan 8.250 nan 0.000 0.440 139 A N 0.636 123.151 122.820 -0.508 0.000 1.858 139 A HA -0.118 4.201 4.320 -0.000 0.000 0.216 139 A C 2.243 179.522 177.584 -0.508 0.000 1.190 139 A CA 1.766 53.397 52.037 -0.676 0.000 0.617 139 A CB -0.709 17.590 19.000 -1.169 0.000 0.827 139 A HN 0.176 nan 8.150 nan 0.000 0.443 140 V N 0.615 120.194 119.914 -0.558 0.000 2.427 140 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 140 V C 2.152 178.099 176.094 -0.246 0.000 1.051 140 V CA 2.261 64.334 62.300 -0.379 0.000 1.048 140 V CB -1.260 30.252 31.823 -0.520 0.000 0.666 140 V HN 0.629 nan 8.190 nan 0.000 0.456 141 N N 0.766 119.313 118.700 -0.254 0.000 2.166 141 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 141 N C 1.974 177.376 175.510 -0.181 0.000 1.019 141 N CA 1.552 54.497 53.050 -0.175 0.000 0.856 141 N CB -0.205 38.192 38.487 -0.151 0.000 0.993 141 N HN 0.618 nan 8.380 nan 0.000 0.426 142 S N 0.261 115.832 115.700 -0.216 0.000 2.428 142 S HA -0.050 4.420 4.470 -0.000 0.000 0.230 142 S C 1.602 176.046 174.600 -0.261 0.000 1.014 142 S CA 0.694 58.769 58.200 -0.207 0.000 0.957 142 S CB -0.132 62.950 63.200 -0.197 0.000 0.784 142 S HN 0.303 nan 8.310 nan 0.000 0.499 143 E N 1.645 121.670 120.200 -0.291 0.000 2.047 143 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 143 E C 2.112 178.234 176.600 -0.796 0.000 0.987 143 E CA 1.090 57.169 56.400 -0.535 0.000 0.799 143 E CB -0.180 29.361 29.700 -0.265 0.000 0.752 143 E HN 0.602 nan 8.360 nan 0.000 0.449 144 K N 0.505 120.716 120.400 -0.316 0.000 2.074 144 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 144 K C 2.103 178.627 176.600 -0.126 0.000 1.048 144 K CA 1.844 58.070 56.287 -0.101 0.000 0.926 144 K CB -0.094 32.405 32.500 -0.001 0.000 0.713 144 K HN 0.033 nan 8.250 nan 0.000 0.444 145 T N 1.806 116.263 114.554 -0.160 0.000 2.720 145 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 145 T C 1.642 176.285 174.700 -0.095 0.000 1.037 145 T CA 1.380 63.418 62.100 -0.104 0.000 1.144 145 T CB -0.223 68.574 68.868 -0.117 0.000 0.864 145 T HN 0.208 nan 8.240 nan 0.000 0.444 146 L N 0.718 121.801 121.223 -0.234 0.000 2.046 146 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 146 L C 1.851 178.730 176.870 0.015 0.000 1.077 146 L CA 1.805 56.552 54.840 -0.156 0.000 0.747 146 L CB -0.974 40.905 42.059 -0.301 0.000 0.896 146 L HN 0.144 nan 8.230 nan 0.000 0.432 147 F N 0.249 120.239 119.950 0.067 0.000 2.186 147 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 147 F C 2.403 178.232 175.800 0.049 0.000 1.090 147 F CA 1.049 59.080 58.000 0.050 0.000 1.307 147 F CB -1.183 37.833 39.000 0.027 0.000 1.019 147 F HN 0.093 nan 8.300 nan 0.000 0.489 148 K N -0.784 119.737 120.400 0.201 0.000 2.097 148 K HA -0.238 4.082 4.320 -0.000 0.000 0.206 148 K C 2.067 178.750 176.600 0.138 0.000 1.049 148 K CA 1.602 57.969 56.287 0.135 0.000 0.933 148 K CB -0.648 31.908 32.500 0.094 0.000 0.717 148 K HN 0.277 nan 8.250 nan 0.000 0.442 149 Y N 1.792 122.111 120.300 0.032 0.000 2.224 149 Y HA -0.163 4.387 4.550 -0.000 0.000 0.289 149 Y C 1.633 177.557 175.900 0.039 0.000 1.146 149 Y CA 1.275 59.388 58.100 0.021 0.000 1.182 149 Y CB -0.202 38.258 38.460 -0.000 0.000 0.983 149 Y HN -0.059 nan 8.280 nan 0.000 0.524 150 L N 0.146 121.362 121.223 -0.012 0.000 2.275 150 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 150 L C 1.573 178.395 176.870 -0.080 0.000 1.119 150 L CA 1.322 56.108 54.840 -0.090 0.000 0.790 150 L CB -0.558 41.543 42.059 0.070 0.000 0.919 150 L HN 0.189 nan 8.230 nan 0.000 0.443 151 N N 0.134 118.820 118.700 -0.024 0.000 2.370 151 N HA -0.020 4.720 4.740 -0.000 0.000 0.198 151 N C -0.075 175.414 175.510 -0.036 0.000 1.156 151 N CA -0.015 53.026 53.050 -0.015 0.000 0.839 151 N CB 0.194 38.695 38.487 0.023 0.000 0.989 151 N HN 0.460 nan 8.380 nan 0.000 0.468 152 Q N -1.338 118.414 119.800 -0.081 0.000 2.416 152 Q HA 0.490 4.830 4.340 -0.000 0.000 0.279 152 Q C -0.805 175.130 176.000 -0.108 0.000 1.101 152 Q CA -1.021 54.737 55.803 -0.075 0.000 0.830 152 Q CB 0.354 29.058 28.738 -0.057 0.000 1.402 152 Q HN -0.097 nan 8.270 nan 0.000 0.445 153 N N 1.571 120.227 118.700 -0.073 0.000 2.441 153 N HA 0.065 4.805 4.740 -0.000 0.000 0.251 153 N C -0.672 174.784 175.510 -0.091 0.000 1.242 153 N CA 0.547 53.556 53.050 -0.069 0.000 0.898 153 N CB 0.084 38.547 38.487 -0.040 0.000 1.100 153 N HN 0.719 nan 8.380 nan 0.000 0.443 154 D N -2.004 118.346 120.400 -0.084 0.000 2.947 154 D HA -0.152 4.488 4.640 -0.000 0.000 0.224 154 D C -0.409 175.825 176.300 -0.110 0.000 1.132 154 D CA 0.582 54.541 54.000 -0.069 0.000 0.801 154 D CB -1.415 39.367 40.800 -0.031 0.000 1.097 154 D HN 0.658 nan 8.370 nan 0.000 0.431 155 A N 0.649 123.337 122.820 -0.221 0.000 2.462 155 A HA 0.506 4.825 4.320 -0.000 0.000 0.243 155 A C 1.105 178.652 177.584 -0.061 0.000 1.076 155 A CA 0.818 52.642 52.037 -0.355 0.000 0.773 155 A CB 0.582 19.248 19.000 -0.557 0.000 1.010 155 A HN 0.322 nan 8.150 nan 0.000 0.493 156 T N -0.395 114.230 114.554 0.118 0.000 2.932 156 T HA 0.434 4.784 4.350 -0.000 0.000 0.289 156 T C 0.735 175.526 174.700 0.153 0.000 1.039 156 T CA -0.409 61.764 62.100 0.123 0.000 1.024 156 T CB 1.476 70.415 68.868 0.118 0.000 1.090 156 T HN 0.508 nan 8.240 nan 0.000 0.496 157 Q N 0.485 120.339 119.800 0.090 0.000 2.096 157 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 157 Q C 2.342 178.383 176.000 0.068 0.000 0.982 157 Q CA 2.197 58.045 55.803 0.076 0.000 0.850 157 Q CB -0.474 28.293 28.738 0.047 0.000 0.901 157 Q HN 0.871 nan 8.270 nan 0.000 0.422 158 Q N -1.271 118.563 119.800 0.057 0.000 2.061 158 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 158 Q C 1.832 177.836 176.000 0.006 0.000 0.984 158 Q CA 1.767 57.587 55.803 0.028 0.000 0.846 158 Q CB -0.592 28.160 28.738 0.024 0.000 0.902 158 Q HN 0.542 nan 8.270 nan 0.000 0.421 159 G N -0.201 108.623 108.800 0.040 0.000 2.421 159 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 159 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 159 G C 1.435 176.246 174.900 -0.149 0.000 1.171 159 G CA 0.906 45.927 45.100 -0.131 0.000 0.775 159 G HN 0.302 nan 8.290 nan 0.000 0.543 160 V N 1.697 121.681 119.914 0.117 0.000 2.287 160 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 160 V C 2.705 178.806 176.094 0.011 0.000 1.053 160 V CA 2.072 64.436 62.300 0.107 0.000 1.027 160 V CB -0.498 31.415 31.823 0.151 0.000 0.646 160 V HN 0.322 nan 8.190 nan 0.000 0.447 161 N N -0.126 118.578 118.700 0.006 0.000 2.166 161 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 161 N C 1.899 177.385 175.510 -0.040 0.000 1.019 161 N CA 1.515 54.559 53.050 -0.010 0.000 0.856 161 N CB -0.323 38.163 38.487 -0.002 0.000 0.993 161 N HN 0.662 nan 8.380 nan 0.000 0.426 162 E N 1.017 121.176 120.200 -0.069 0.000 2.106 162 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 162 E C 1.242 177.776 176.600 -0.110 0.000 0.984 162 E CA 0.978 57.323 56.400 -0.091 0.000 0.806 162 E CB 0.158 29.788 29.700 -0.117 0.000 0.750 162 E HN 0.295 nan 8.360 nan 0.000 0.458 163 K N -0.141 120.175 120.400 -0.141 0.000 2.228 163 K HA 0.028 4.348 4.320 -0.000 0.000 0.202 163 K C 2.293 178.834 176.600 -0.100 0.000 1.051 163 K CA 0.846 57.046 56.287 -0.144 0.000 0.960 163 K CB 0.138 32.523 32.500 -0.192 0.000 0.743 163 K HN -0.051 nan 8.250 nan 0.000 0.458 164 S N 1.834 117.495 115.700 -0.065 0.000 2.355 164 S HA -0.162 4.308 4.470 -0.000 0.000 0.222 164 S C 1.763 176.347 174.600 -0.026 0.000 1.031 164 S CA 1.624 59.803 58.200 -0.036 0.000 0.993 164 S CB -0.105 63.089 63.200 -0.011 0.000 0.859 164 S HN 0.377 nan 8.310 nan 0.000 0.453 165 K N 1.999 122.381 120.400 -0.031 0.000 2.113 165 K HA -0.030 4.290 4.320 -0.000 0.000 0.208 165 K C 2.139 178.721 176.600 -0.029 0.000 1.047 165 K CA 1.428 57.701 56.287 -0.024 0.000 0.928 165 K CB -0.508 31.976 32.500 -0.027 0.000 0.716 165 K HN 0.266 nan 8.250 nan 0.000 0.446 166 A N 1.855 124.644 122.820 -0.051 0.000 1.902 166 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 166 A C 2.240 179.786 177.584 -0.063 0.000 1.181 166 A CA 1.471 53.469 52.037 -0.065 0.000 0.623 166 A CB -0.662 18.285 19.000 -0.088 0.000 0.818 166 A HN 0.322 nan 8.150 nan 0.000 0.443 167 I N -0.400 120.140 120.570 -0.050 0.000 2.127 167 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 167 I C 2.549 178.731 176.117 0.108 0.000 1.075 167 I CA 1.854 63.155 61.300 0.003 0.000 1.334 167 I CB -0.577 37.440 38.000 0.029 0.000 1.040 167 I HN 0.429 nan 8.210 nan 0.000 0.405 168 E N 0.189 120.439 120.200 0.084 0.000 2.070 168 E HA -0.332 4.017 4.350 -0.000 0.000 0.197 168 E C 2.154 178.800 176.600 0.076 0.000 1.004 168 E CA 1.613 58.071 56.400 0.097 0.000 0.805 168 E CB -0.143 29.583 29.700 0.043 0.000 0.744 168 E HN 0.350 nan 8.360 nan 0.000 0.451 169 Q N 1.000 120.811 119.800 0.018 0.000 2.119 169 Q HA -0.133 4.207 4.340 -0.000 0.000 0.201 169 Q C 1.616 177.597 176.000 -0.030 0.000 0.972 169 Q CA 1.459 57.259 55.803 -0.005 0.000 0.847 169 Q CB -0.117 28.605 28.738 -0.026 0.000 0.903 169 Q HN 0.160 nan 8.270 nan 0.000 0.433 170 N N -0.874 117.777 118.700 -0.081 0.000 2.223 170 N HA -0.144 4.595 4.740 -0.000 0.000 0.185 170 N C 1.287 176.653 175.510 -0.240 0.000 1.016 170 N CA 1.131 54.067 53.050 -0.191 0.000 0.863 170 N CB -0.359 37.952 38.487 -0.294 0.000 0.983 170 N HN 0.351 nan 8.380 nan 0.000 0.429 171 Y N 1.369 121.641 120.300 -0.048 0.000 2.314 171 Y HA 0.041 4.591 4.550 -0.001 0.000 0.293 171 Y C 2.180 178.077 175.900 -0.005 0.000 1.129 171 Y CA 0.823 58.908 58.100 -0.024 0.000 1.201 171 Y CB 0.038 38.487 38.460 -0.019 0.000 0.999 171 Y HN -0.005 nan 8.280 nan 0.000 0.541 172 K N 0.252 120.720 120.400 0.113 0.000 2.026 172 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 172 K C 1.977 178.605 176.600 0.046 0.000 1.048 172 K CA 1.510 57.839 56.287 0.070 0.000 0.929 172 K CB -0.120 32.405 32.500 0.042 0.000 0.713 172 K HN 0.254 nan 8.250 nan 0.000 0.439 173 K N 0.664 121.070 120.400 0.010 0.000 2.097 173 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 173 K C 2.130 178.735 176.600 0.008 0.000 1.049 173 K CA 0.880 57.164 56.287 -0.005 0.000 0.933 173 K CB -0.204 32.272 32.500 -0.040 0.000 0.717 173 K HN 0.034 nan 8.250 nan 0.000 0.442 174 L N 2.111 123.330 121.223 -0.006 0.000 2.083 174 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 174 L C 2.220 179.165 176.870 0.125 0.000 1.083 174 L CA 1.806 56.666 54.840 0.033 0.000 0.752 174 L CB -0.369 41.681 42.059 -0.015 0.000 0.899 174 L HN 0.020 nan 8.230 nan 0.000 0.433 175 K N -0.389 120.086 120.400 0.125 0.000 2.057 175 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 175 K C 1.935 178.591 176.600 0.093 0.000 1.049 175 K CA 1.912 58.270 56.287 0.118 0.000 0.931 175 K CB -0.108 32.453 32.500 0.102 0.000 0.714 175 K HN 0.524 nan 8.250 nan 0.000 0.440 176 E N -0.012 120.232 120.200 0.072 0.000 2.058 176 E HA -0.192 4.157 4.350 -0.000 0.000 0.194 176 E C 1.978 178.623 176.600 0.074 0.000 0.997 176 E CA 1.393 57.829 56.400 0.059 0.000 0.801 176 E CB -0.061 29.664 29.700 0.042 0.000 0.746 176 E HN 0.131 nan 8.360 nan 0.000 0.450 177 V N 0.262 120.231 119.914 0.093 0.000 2.591 177 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 177 V C 2.308 178.503 176.094 0.168 0.000 1.053 177 V CA 1.886 64.258 62.300 0.120 0.000 1.068 177 V CB 0.213 32.101 31.823 0.110 0.000 0.689 177 V HN 0.212 nan 8.190 nan 0.000 0.462 178 S N -0.196 115.622 115.700 0.197 0.000 2.356 178 S HA -0.221 4.249 4.470 -0.000 0.000 0.223 178 S C 1.728 176.384 174.600 0.093 0.000 1.032 178 S CA 2.009 60.302 58.200 0.155 0.000 1.005 178 S CB -0.513 62.809 63.200 0.203 0.000 0.867 178 S HN 0.744 nan 8.310 nan 0.000 0.449 179 D N 1.119 121.568 120.400 0.082 0.000 2.116 179 D HA -0.088 4.552 4.640 -0.000 0.000 0.193 179 D C 2.093 178.418 176.300 0.041 0.000 0.998 179 D CA 1.166 55.195 54.000 0.049 0.000 0.836 179 D CB -0.246 40.580 40.800 0.043 0.000 0.951 179 D HN 0.483 nan 8.370 nan 0.000 0.449 180 K N -0.605 119.834 120.400 0.065 0.000 2.097 180 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 180 K C 2.173 178.817 176.600 0.074 0.000 1.049 180 K CA 0.689 57.013 56.287 0.061 0.000 0.933 180 K CB -0.222 32.323 32.500 0.076 0.000 0.717 180 K HN 0.208 nan 8.250 nan 0.000 0.442 181 Y N 2.158 122.432 120.300 -0.043 0.000 2.200 181 Y HA -0.192 4.358 4.550 0.000 0.000 0.290 181 Y C 2.283 178.128 175.900 -0.092 0.000 1.137 181 Y CA 1.513 59.566 58.100 -0.079 0.000 1.163 181 Y CB -0.478 37.886 38.460 -0.159 0.000 0.988 181 Y HN -0.044 nan 8.280 nan 0.000 0.518 182 T N 0.710 115.195 114.554 -0.115 0.000 2.720 182 T HA -0.188 4.161 4.350 -0.000 0.000 0.268 182 T C 1.875 176.475 174.700 -0.166 0.000 1.037 182 T CA 1.735 63.730 62.100 -0.176 0.000 1.144 182 T CB -0.178 68.644 68.868 -0.076 0.000 0.864 182 T HN 0.279 nan 8.240 nan 0.000 0.444 183 K N 0.373 120.712 120.400 -0.102 0.000 2.074 183 K HA -0.072 4.247 4.320 -0.000 0.000 0.209 183 K C 2.343 178.871 176.600 -0.121 0.000 1.048 183 K CA 1.099 57.335 56.287 -0.085 0.000 0.926 183 K CB -0.628 31.847 32.500 -0.042 0.000 0.713 183 K HN 0.164 nan 8.250 nan 0.000 0.444 184 V N 1.681 121.499 119.914 -0.161 0.000 2.548 184 V HA -0.154 3.966 4.120 -0.000 0.000 0.249 184 V C 1.945 177.890 176.094 -0.249 0.000 1.055 184 V CA 1.202 63.396 62.300 -0.177 0.000 1.065 184 V CB -0.161 31.575 31.823 -0.145 0.000 0.681 184 V HN 0.263 nan 8.190 nan 0.000 0.462 185 L N 0.323 121.328 121.223 -0.362 0.000 2.083 185 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 185 L C 2.427 179.177 176.870 -0.200 0.000 1.083 185 L CA 1.590 56.229 54.840 -0.335 0.000 0.752 185 L CB -0.813 41.003 42.059 -0.405 0.000 0.899 185 L HN 0.379 nan 8.230 nan 0.000 0.433 186 N N 0.317 118.919 118.700 -0.162 0.000 2.142 186 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 186 N C 1.767 177.225 175.510 -0.087 0.000 1.023 186 N CA 1.116 54.103 53.050 -0.106 0.000 0.852 186 N CB -0.175 38.262 38.487 -0.084 0.000 0.998 186 N HN 0.291 nan 8.380 nan 0.000 0.424 187 K N 1.066 121.411 120.400 -0.091 0.000 2.147 187 K HA -0.042 4.277 4.320 -0.000 0.000 0.205 187 K C 1.770 178.329 176.600 -0.068 0.000 1.049 187 K CA 0.598 56.844 56.287 -0.069 0.000 0.936 187 K CB 0.069 32.530 32.500 -0.064 0.000 0.722 187 K HN -0.104 nan 8.250 nan 0.000 0.446 188 V N 1.295 121.151 119.914 -0.097 0.000 2.287 188 V HA -0.283 3.836 4.120 -0.000 0.000 0.248 188 V C 2.501 178.563 176.094 -0.054 0.000 1.053 188 V CA 2.177 64.425 62.300 -0.087 0.000 1.027 188 V CB -0.557 31.184 31.823 -0.137 0.000 0.646 188 V HN 0.450 nan 8.190 nan 0.000 0.447 189 Q N 1.104 120.868 119.800 -0.060 0.000 2.124 189 Q HA -0.230 4.109 4.340 -0.000 0.000 0.202 189 Q C 2.149 178.135 176.000 -0.024 0.000 0.977 189 Q CA 2.330 58.110 55.803 -0.039 0.000 0.850 189 Q CB -0.495 28.217 28.738 -0.044 0.000 0.901 189 Q HN 0.789 nan 8.270 nan 0.000 0.429 190 K N -0.397 119.986 120.400 -0.028 0.000 2.063 190 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 190 K C 1.617 178.213 176.600 -0.007 0.000 1.048 190 K CA 1.634 57.910 56.287 -0.018 0.000 0.928 190 K CB -0.260 32.227 32.500 -0.021 0.000 0.713 190 K HN 0.070 nan 8.250 nan 0.000 0.442 191 E N 1.389 121.586 120.200 -0.005 0.000 2.150 191 E HA -0.105 4.244 4.350 -0.000 0.000 0.193 191 E C 1.867 178.483 176.600 0.027 0.000 0.985 191 E CA 1.076 57.482 56.400 0.010 0.000 0.814 191 E CB -0.018 29.691 29.700 0.015 0.000 0.752 191 E HN 0.461 nan 8.360 nan 0.000 0.466 192 K N 0.761 121.179 120.400 0.030 0.000 2.057 192 K HA -0.130 4.189 4.320 -0.000 0.000 0.207 192 K C 2.312 178.931 176.600 0.032 0.000 1.049 192 K CA 1.050 57.364 56.287 0.046 0.000 0.931 192 K CB -0.056 32.463 32.500 0.032 0.000 0.714 192 K HN 0.119 nan 8.250 nan 0.000 0.440 193 Q N 0.638 120.447 119.800 0.015 0.000 2.050 193 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 193 Q C 1.588 177.595 176.000 0.011 0.000 0.980 193 Q CA 1.618 57.427 55.803 0.010 0.000 0.840 193 Q CB -0.029 28.709 28.738 0.001 0.000 0.898 193 Q HN 0.274 nan 8.270 nan 0.000 0.424 194 D N -0.311 120.095 120.400 0.009 0.000 2.097 194 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 194 D C 1.925 178.230 176.300 0.009 0.000 0.989 194 D CA 0.844 54.848 54.000 0.006 0.000 0.827 194 D CB -0.180 40.622 40.800 0.003 0.000 0.966 194 D HN 0.006 nan 8.370 nan 0.000 0.456 195 V N 0.499 120.424 119.914 0.017 0.000 2.343 195 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 195 V C 1.071 177.180 176.094 0.025 0.000 1.051 195 V CA 1.287 63.598 62.300 0.018 0.000 1.036 195 V CB -0.366 31.482 31.823 0.040 0.000 0.654 195 V HN 0.187 nan 8.190 nan 0.000 0.451 196 D N 0.000 120.420 120.400 0.033 0.000 6.856 196 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 196 D CA 0.000 54.018 54.000 0.031 0.000 0.868 196 D CB 0.000 40.821 40.800 0.034 0.000 0.688 196 D HN 0.000 nan 8.370 nan 0.000 0.683